[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene

C9H7ClF2S — CID 12947660

IUPAC[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene
SMILESF/C(Cl)=C(/F)SCc1ccccc1
InChIInChI=1S/C9H7ClF2S/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8-
InChIKeyKIMAVEYDNGGSMB-HJWRWDBZSA-N
MW220.67 g/mol
LogP4.22
Rot. Bonds3

About [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene

[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene (PubChem CID 12947660) has the molecular formula C9H7ClF2S and a molecular weight of 220.67 g/mol. Its IUPAC name is [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene
PubChem CID12947660
Molecular FormulaC9H7ClF2S
Molecular Weight220.67 g/mol
Exact Mass219.99
IUPAC Name[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene
SMILESF/C(Cl)=C(/F)SCc1ccccc1
InChIInChI=1S/C9H7ClF2S/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8-
InChIKeyKIMAVEYDNGGSMB-HJWRWDBZSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene?
The IUPAC name of [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene (CID 12947660) is [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene.
What is the SMILES notation for [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene?
The canonical SMILES for [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene is F/C(Cl)=C(/F)SCc1ccccc1.
What is the InChIKey of [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene?
The InChIKey is KIMAVEYDNGGSMB-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H7ClF2S/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8-.
What are the key properties of [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene?
[(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene has a molecular weight of 220.67 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1,2-difluoroethenyl]sulfanylmethylbenzene is sourced from PubChem (CID 12947660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).